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N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide

ChemBase ID: 340517
Molecular Formular: C21H23FN2O2S
Molecular Mass: 386.4829232
Monoisotopic Mass: 386.14642721
SMILES and InChIs

SMILES:
N1(C(=O)CSC)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
Canonical SMILES:
CSCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
InChI:
InChI=1S/C21H23FN2O2S/c1-27-14-20(25)24-11-3-5-17(13-24)21(26)23-19-9-7-15(8-10-19)16-4-2-6-18(22)12-16/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,23,26)
InChIKey:
IKPNIMWBPTURPO-UHFFFAOYSA-N

Cite this record

CBID:340517 http://www.chembase.cn/molecule-340517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
IUPAC Traditional name
N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
Synonyms
N-(3'-fluoro-4-biphenylyl)-1-[(methylthio)acetyl]-3-piperidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.918217  H Acceptors
H Donor LogD (pH = 5.5) 3.4838858 
LogD (pH = 7.4) 3.4838855  Log P 3.4838858 
Molar Refractivity 108.5973 cm3 Polarizability 42.23177 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.1  LOG S -5.54 
Polar Surface Area 49.41 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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